MMsINC Database Search


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MMsINC code: MMs01428905

Type: Neutral
Formula: C₁₀H₁₀N₂O₂S

SMILES:

S=C(N)/C(=C/c1ccccc1O)/C(=O)N

InChI:

InChI=1/C10H10N2O2S/c11-9(14)7(10(12)15)5-6-3-1-2-4-8(6)13/h1-5,13H,(H2,11,14)(H2,12,15)/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4899 kcal/mol

Physical Properties
Molecular Weight: 222.268 g/mol	logS: -3.12241	SlogP: 0.547	Reactive groups: 1

Topological Properties
Globularity: 0.129737	Sterimol/B1: 2.505	Sterimol/B2: 2.78068	Sterimol/B3: 4.2976
Sterimol/B4: 5.92463	Sterimol/L: 12.1177

Surface and Volume Properties
Accessible surface: 410.096	Positive charged surface: 216.789	Negative charged surface: 193.308	Volume: 198.25
Hydrophobic surface: 157.79	Hydrophilic surface: 252.306

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.